Modeling solid-state detonation based on thermochemical equilibrium calculations

The present work describes the application of a recently developed Calculation of Phase Diagrams (CALPHAD) method to perform condensed-phase thermochemical equilibrium calculations of Chapman-Jouguet (CJ) detonation properties for a number of new mixtures speculated to support gasless detonation. Mixtures in question are titanium-silicon (Ti-Si), the common thermite mixture of aluminum-iron oxide (Al-Fe2O3), and zinc-sulfur (Zn-S). The high-pressure products of these reactive mixtures were found to be stable, and thus suitable for gasless CJ detonation calculations. The CJ calculation method was found to be successful for these mixtures, and the results showed CJ detonation properties with high temperatures, but only marginal volume increase. While this is expected for condensed-phase products, the calculations nevertheless show that gasless detonation may be possible under a very narrow range of conditions.

Automated summary

The application of a Calculation of Phase Diagrams (CALPHAD) method to perform thermochemical equilibrium calculations of Chapman-Jouguet (CJ) detonation properties for new reactive mixtures is described in this study. The investigated mixtures include titanium-silicon (Ti-Si), aluminum-iron oxide (Al-Fe2O3), and zinc-sulfur (Zn-S). The results indicate that the high-pressure products of these mixtures are stable and suitable for gasless CJ detonation calculations. The CJ calculation method is successful for these mixtures, showing high temperatures but limited volume increase in the detonation properties. Gasless detonation may be possible under certain narrow conditions.